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KEYORGANICS-ZINC01405774

 MMsINC code: MMs02109195
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(CC(O)CN1CCCCC1)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C17H24N2O2/c1-13-10-15-16(18-13)6-5-7-17(15)21-12-14(20)11-19-8-3-2-4-9-19/h5-7,10,14,18,20H,2-4,8-9,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.48805  SlogP: 2.70192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360684  Sterimol/B1: 2.16979  Sterimol/B2: 3.38274  Sterimol/B3: 3.51827
  Sterimol/B4: 8.11984  Sterimol/L: 17.0631 
 
 Surface and Volume Properties
  Accessible surface: 575.255  Positive charged surface: 417.028  Negative charged surface: 152.475  Volume: 298.375
  Hydrophobic surface: 500.146  Hydrophilic surface: 75.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02109196
KEYORGANICS-ZINC01405774